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<p>Dear Anish Das,</p>
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<p><i>> "Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented"</i><br>
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<p><span>> Please suggest to me any solution or any modification I need to make in HP/src/hp_readin.f90.
<br>
</span></p>
<p><span><br>
</span></p>
<p><span>As you can see this feature is not implemented. You can try to implement it but if you don't have experience with QE then this is not going to be very easy.</span></p>
<p><span><br>
</span></p>
<p><span>HTH</span></p>
<p><span><br>
</span></p>
<p><span>Iurii<br>
</span></p>
<p><span></span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Anish Das <anishdas39@gmail.com><br>
<b>Sent:</b> Tuesday, January 4, 2022 6:18:26 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented</font>
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<div dir="ltr">Dear Prof. and experts
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<div>I am interested in extended Hubbard model parameter calculation (DFT+U+V) with background orbital hybridization both onsite (s with p orbital) and 1st nearest neighbour intersite, as we are expecting this V parameter will play the most important role to
describe our system. For that purpose I have modified the set_hubbard_n.f90 and set_hubbard_l.f90 for both primary/standard hubbard channel (hubbard_n and hubbard_l) and secondary/background hubbard channel (hubbard_n_back and hubbard_l_back) and tabd.f90 (occupation)
and recompile the source code. However we are getting the following error while running hp.x</div>
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<div><i>"Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented"</i></div>
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<div>A part of my input file is </div>
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<div>&system<br>
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<div> U_projection_type = 'ortho-atomic',</div>
<div> Hubbard_V(1,1,1) = 1.d-8, # O-p_O-p</div>
<div> Hubbard_V(1,1,2) = 1.d-8, # O-p_O-s</div>
<div> Hubbard_V(97,97,1) = 1.d-8, # Ga-p_Ga-p</div>
<div> Hubbard_V(97,97,2) = 1.d-8, # Ga-p_Ga-s</div>
</div>
<div><br>
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<div>ATOMIC_POSITIONS bohr</div>
<div>O -0.042564137 2.972521893 2.728465625</div>
<div>O -1.088004845 3.149218483 7.937828202</div>
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<div>GA 3.469686530 2.092804382 3.399138600</div>
<div>GA -4.596682466 4.097703708 7.308118203</div>
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<div>Please suggest to me any solution or any modification I need to make in HP/src/hp_readin.f90. Or any modification in the input file.</div>
<div><br>
</div>
<div>Note: Without background orbital, DFT+U+V is working fine. I am following a very seminal work by<i> Vivaldo Leiria Campo Jr and Matteo Cococcioni 2010 J. Phys.: Condens. Matter 22 055602</i></div>
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<div>Thanking you</div>
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<p style="margin:0in 0in 0.0001pt;background-image:initial;background-position:initial;background-repeat:initial">
<font face="times new roman, serif"><span style="font-size:11pt;color:black">Anish Das<span style="background-image:initial;background-position:initial;background-repeat:initial"> </span><br clear="all">
</span><span style="font-size:11pt"></span></font></p>
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<font face="times new roman, serif"><span style="font-size:11pt;color:black">M.Tech. (Materials science and Engineering)</span><span style="font-size:11pt"></span></font></p>
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<font face="times new roman, serif"><span style="font-size:11pt;color:black">Materials science centre</span><span style="font-size:11pt"></span></font></p>
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<font face="times new roman, serif"><span style="font-size:11pt;color:black">IIT Kharagpur, India</span><span style="font-size:11pt"></span></font></p>
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